Title: | /uv opt_ncpDMF_2dep_DMF |
Browse item: | https://iochem.udg.edu:443/browse/handle/100/4451 |
Program: | ADF 2019 |
Author: | Martins, Frederico |
Formula: | C23H19N5O |
Calculation type: | Single point Quild (Solvation) |
Method(s): | DFT ( S12g-x PBEc ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge: | -2 |
Multiplicity: | 1 |
Spin polarization: | 0 |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 3.13000 | Å |
Dielectric Constant (EPSL) | 37.00000 | |
COSMO equation is solved iteratively- | conjugate-gradient | |
Maximun of Iterations for Charges (NCIX) | 1000 | |
Criterion for Charge convergence (CCNV) | 1.0E-10 | |
Geometry-dependent empirical factor | 0.00000 |
Type | Value | Units |
---|---|---|
Electrostatic Energy | -280.4557 | eV |
Kinetic Energy | 285.0295 | eV |
Coulomb (Steric+OrbInt) Energy | -9.2268 | eV |
XC Energy | -316.3303 | eV |
Solvation | -8.4842 | eV |
Dispersion Energy | -1.2322 | eV |
Total Bonding Energy | -330.6996 | eV |
Sum-of-Fragments: | 0.00000000002850 |
Orthogonalized Fragments: | 0.00028524250722 |
SCF: | 0.00045894504752 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-15.06850580 | 26.22001557 | 9.80407644 | 14.87041006 | 2.25421689 | 0.19809574 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 0.00000 | 0.00000 |
Factor | |
---|---|
Cpu | 1009.86 |
System | 4.04 |
Elapsed | 1018.32 |